Gaussian 09 GINC-KIMIK2034 CBGUSER 000239254 EM64L-G09RevD.01 5-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 202.1445999999999 0 1 AuxInfo=1/0/N:16,8,9,12,15,13,14,10,11,6,4,5,7,3,2,1/E:(2,3)(6,7)(8,9)/CRV:1.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,15.1/rA:33OO1NCC3CC3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;s1;s3;s3;s1s2s3;s4;s4;s5;s5;s6;s10;s11;s13s14;s12;s4;s6;s6;s8;s8;s8;s9;s9;s9;s10;s11;s12;s13;s14;s15;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29956.inp" -scrdir="/scratch/" chk=000239254.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000239254 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 1 2 3 3 3 4 4 4 5 5 6 6 6 8 8 8 9 9 9 10 10 11 11 12 12 13 13 14 14 15 16 16 4 7 7 5 6 7 8 9 17 10 11 12 18 19 20 21 22 23 24 25 13 26 14 27 16 28 15 29 15 30 31 32 33 1.4876 1.3795 1.2152 1.4435 1.4919 1.4051 1.5174 1.5186 1.1132 1.4085 1.4074 1.5055 1.1225 1.1146 1.0957 1.1009 1.0968 1.0959 1.0982 1.0982 1.3945 1.0938 1.3968 1.0883 1.3305 1.0927 1.3992 1.0901 1.3972 1.0897 1.0871 1.0813 1.0802 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 4 5 5 6 1 1 1 8 8 9 3 3 10 3 3 3 12 12 18 1 1 2 4 4 4 20 20 21 4 4 4 23 23 24 5 5 13 5 5 14 6 6 16 10 10 15 11 11 15 13 13 14 12 12 32 1 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 7 6 7 7 8 9 17 9 17 17 10 11 11 12 18 19 18 19 19 2 3 3 20 21 22 21 22 22 23 24 25 24 25 25 13 26 26 14 27 27 16 28 28 15 29 29 15 30 30 14 31 31 32 33 33 116.4169 119.2613 121.1194 118.912 108.0628 101.8141 106.9936 114.394 111.992 112.6979 119.8382 120.0389 120.0999 112.7781 108.2411 108.3582 108.794 112.0526 106.3535 122.7707 109.7626 127.4461 111.6038 110.8464 111.8565 107.4298 107.7016 107.1756 111.2058 111.2182 111.637 108.069 107.8306 106.6741 119.5068 120.5475 119.9374 119.4376 121.2237 119.333 122.8475 114.9307 122.2058 120.6658 119.4125 119.9217 120.6969 119.3801 119.922 119.586 120.1635 120.2497 122.9733 124.26 112.7663 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 7 7 7 4 4 6 6 7 7 5 5 5 7 7 7 5 5 6 6 1 1 1 9 9 9 17 17 17 1 1 1 8 8 8 17 17 17 3 3 11 11 3 3 10 10 3 3 18 18 19 19 5 5 26 26 5 5 27 27 6 6 28 28 10 10 29 29 11 11 30 30 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 4 4 4 7 7 5 5 5 5 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 15 15 15 15 15 15 15 15 8 9 17 2 3 10 11 10 11 12 18 19 12 18 19 1 2 1 2 20 21 22 20 21 22 20 21 22 23 24 25 23 24 25 23 24 25 13 26 13 26 14 27 14 27 16 28 16 28 16 28 15 29 15 29 15 30 15 30 32 33 32 33 14 31 14 31 13 31 13 31 77.5814 -161.619 -43.1851 3.6111 -174.8506 156.6853 -21.5756 -33.0565 148.6826 84.5583 -155.024 -40.0803 -85.9164 34.5013 149.445 -172.0447 9.5845 -1.7532 179.876 172.2974 -67.9978 51.5533 59.6935 179.3983 -61.0506 -70.1055 49.5993 169.1504 179.1571 58.6586 -60.3623 -64.5681 174.9334 55.9125 64.8804 -55.6181 -174.639 -177.6564 3.395 0.6035 -178.3451 177.3232 -3.548 -0.9331 178.1956 -151.8678 29.5549 88.032 -90.5454 -29.2749 152.1478 0.1459 -179.8683 179.101 -0.9132 0.5204 -179.8302 -178.625 1.0244 -178.2674 1.4777 0.2079 179.9531 -0.5588 179.7511 179.4556 -0.2346 0.2215 179.9113 -179.426 0.2638 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 169 198 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8515 NPrTT= 43165 LenC2= 7788 LenP2D= 25510. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 8.23D-04 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 169 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00167 0.00282 0.00521 0.00537 0.00556 0.00835 0.01032 0.01614 0.01681 0.01832 0.01990 0.02008 0.02068 0.02088 0.02111 0.02115 0.02125 0.02130 0.02136 0.02997 0.03009 0.04209 0.05137 0.05376 0.05646 0.05677 0.05781 0.05819 0.06382 0.07390 0.07684 0.10009 0.13389 0.14287 0.15666 0.15965 0.15995 0.15999 0.16000 0.16000 0.16002 0.16004 0.16012 0.16018 0.16024 0.16053 0.16293 0.16811 0.19291 0.21689 0.22002 0.22005 0.22356 0.23351 0.24710 0.24987 0.25256 0.28457 0.30433 0.30649 0.31262 0.31684 0.32249 0.32339 0.32680 0.33577 0.33871 0.33906 0.34014 0.34148 0.34184 0.34318 0.34492 0.34742 0.34810 0.34863 0.35163 0.35515 0.35875 0.35949 0.36422 0.39658 0.40745 0.41720 0.44698 0.45457 0.45955 0.47544 0.48476 0.53790 0.59924 0.64323 0.86920 RFO step: Lambda=-1.72457392D-07. 1 2 3 0.00206024 0.00000187 0.00000000 0.00000112 0.00000028 0.00000028 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 2.84738 2.66434 2.37958 2.72978 2.82505 2.63921 2.90137 2.89188 2.08913 2.68561 2.68536 2.87036 2.08542 2.08499 2.08927 2.08395 2.08775 2.08815 2.08524 2.08710 2.66579 2.06119 2.66756 2.06641 2.56155 2.07565 2.67181 2.07093 2.66919 2.07097 2.06976 2.07013 2.07546 2.01664 2.07450 2.12322 2.08516 1.90439 1.83460 1.86495 1.98979 1.91826 1.94558 2.12283 2.08028 2.07945 1.99029 1.87076 1.88347 1.89762 1.93325 1.88487 2.14690 1.92406 2.21213 1.91798 1.93096 1.93116 1.88658 1.89060 1.90554 1.91623 1.93551 1.93370 1.89216 1.89117 1.89396 2.09246 2.09268 2.09788 2.10028 2.09695 2.08541 2.16994 2.01002 2.10237 2.11257 2.07629 2.09431 2.10455 2.08071 2.09785 2.07698 2.10306 2.10313 2.12200 2.12599 2.03514 1.41890 -2.72352 -0.65431 0.07276 -3.08211 2.60217 -0.50151 -0.56642 2.61309 1.66525 -2.51673 -0.49052 -1.44995 0.65125 2.67747 -3.08622 0.04149 0.02822 -3.12726 3.12254 -1.07871 1.03550 1.07776 -3.12349 -1.00929 -1.12100 0.96093 3.07514 3.12544 1.03483 -1.06951 -1.07304 3.11953 1.01519 1.11129 -0.97933 -3.08366 -3.09856 0.06264 0.00513 -3.11685 3.09277 -0.08451 -0.01186 3.09404 -2.30945 0.87647 1.88764 -1.20962 -0.18086 3.00506 0.00520 3.14112 3.12712 -0.02014 0.00838 3.13670 -3.09777 0.03055 -3.09353 0.03635 0.00151 3.13139 -0.00875 3.13868 3.13857 0.00281 0.00194 3.13770 -3.12625 0.00951 0.00000 -0.00002 -0.00010 0.00010 -0.00003 -0.00006 -0.00002 -0.00002 0.00001 -0.00004 -0.00003 0.00000 0.00001 0.00002 -0.00001 0.00000 -0.00002 0.00000 -0.00001 -0.00002 -0.00001 -0.00001 -0.00002 -0.00002 -0.00002 0.00000 -0.00004 -0.00001 -0.00003 -0.00001 -0.00001 -0.00003 -0.00005 0.00008 -0.00010 0.00010 -0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00004 -0.00006 0.00002 -0.00002 0.00001 0.00001 -0.00001 0.00002 0.00000 -0.00006 0.00001 0.00005 0.00003 -0.00002 0.00001 -0.00001 -0.00001 0.00000 0.00003 0.00000 0.00002 -0.00001 -0.00002 -0.00001 -0.00001 0.00002 0.00000 -0.00001 -0.00001 0.00002 -0.00002 0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00005 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00002 0.00000 0.00001 0.00002 0.00000 0.00001 -0.00004 0.00001 -0.00004 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 -0.00002 0.00005 -0.00005 -0.00009 -0.00010 0.00003 0.00000 0.00002 -0.00007 -0.00006 0.00000 0.00004 0.00011 -0.00004 -0.00005 -0.00006 -0.00004 -0.00006 -0.00006 -0.00009 0.00001 -0.00008 0.00000 -0.00006 -0.00002 -0.00010 -0.00003 -0.00008 -0.00004 -0.00005 -0.00011 -0.00012 -0.00017 -0.00010 0.00010 0.00001 -0.00013 0.00000 -0.00007 0.00005 0.00006 0.00007 0.00011 -0.00011 -0.00001 -0.00005 0.00001 0.00018 -0.00011 -0.00009 0.00007 -0.00023 0.00016 0.00007 -0.00010 -0.00002 0.00006 0.00007 -0.00003 0.00003 -0.00012 -0.00001 0.00010 0.00002 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 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-0.00127 -0.00073 -0.00086 -0.00032 0.00036 0.00031 0.00026 0.00045 0.00040 0.00034 0.00037 0.00032 0.00026 -0.00052 -0.00048 -0.00045 -0.00067 -0.00063 -0.00060 -0.00063 -0.00059 -0.00056 0.00027 0.00030 -0.00020 -0.00018 -0.00026 0.00001 0.00020 0.00048 -0.00071 -0.00070 -0.00066 -0.00064 -0.00062 -0.00060 0.00004 0.00003 0.00001 0.00001 -0.00003 -0.00001 -0.00030 -0.00028 0.00006 0.00006 0.00005 0.00005 0.00014 0.00003 0.00014 0.00003 -0.00014 -0.00003 -0.00016 -0.00005 2.84743 2.66435 2.37953 2.72994 2.82492 2.63895 2.90133 2.89181 2.08915 2.68544 2.68522 2.87034 2.08550 2.08506 2.08922 2.08392 2.08768 2.08814 2.08519 2.08704 2.66571 2.06122 2.66749 2.06640 2.56150 2.07564 2.67173 2.07089 2.66912 2.07092 2.06973 2.07001 2.07529 2.01690 2.07426 2.12329 2.08533 1.90427 1.83458 1.86503 1.98981 1.91823 1.94565 2.12275 2.08015 2.07965 1.99020 1.87086 1.88358 1.89745 1.93325 1.88492 2.14677 1.92417 2.21217 1.91809 1.93079 1.93121 1.88657 1.89060 1.90556 1.91632 1.93547 1.93381 1.89211 1.89112 1.89390 2.09238 2.09274 2.09789 2.10018 2.09681 2.08565 2.16978 2.01021 2.10234 2.11249 2.07640 2.09428 2.10448 2.08079 2.09784 2.07711 2.10296 2.10309 2.12184 2.12594 2.03535 1.41913 -2.72333 -0.65402 0.07146 -3.08289 2.59997 -0.50323 -0.56820 2.61178 1.66778 -2.51441 -0.48803 -1.44782 0.65317 2.67956 -3.08749 0.04075 0.02736 -3.12758 3.12290 -1.07839 1.03575 1.07821 -3.12309 -1.00895 -1.12064 0.96125 3.07540 3.12492 1.03435 -1.06996 -1.07371 3.11890 1.01460 1.11066 -0.97992 -3.08423 -3.09829 0.06294 0.00493 -3.11703 3.09250 -0.08450 -0.01166 3.09452 -2.31017 0.87578 1.88698 -1.21026 -0.18148 3.00446 0.00523 3.14115 3.12713 -0.02013 0.00835 3.13668 -3.09806 0.03027 -3.09347 0.03641 0.00156 3.13144 -0.00861 3.13870 3.13871 0.00284 0.00180 3.13767 -3.12641 0.00946 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000103 0.000024 0.008572 0.002060 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.310665e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 1 2 3 3 3 4 4 4 5 5 6 6 6 8 8 8 9 9 9 10 10 11 11 12 12 13 13 14 14 15 16 16 4 7 7 5 6 7 8 9 17 10 11 12 18 19 20 21 22 23 24 25 13 26 14 27 16 28 15 29 15 30 31 32 33 1.5068 1.4099 1.2592 1.4445 1.495 1.3966 1.5353 1.5303 1.1055 1.4212 1.421 1.5189 1.1036 1.1033 1.1056 1.1028 1.1048 1.105 1.1035 1.1044 1.4107 1.0907 1.4116 1.0935 1.3555 1.0984 1.4139 1.0959 1.4125 1.0959 1.0953 1.0955 1.0983 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 4 5 5 6 1 1 1 8 8 9 3 3 10 3 3 3 12 12 18 1 1 2 4 4 4 20 20 21 4 4 4 23 23 24 5 5 13 5 5 14 6 6 16 10 10 15 11 11 15 13 13 14 12 12 32 1 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 7 6 7 7 8 9 17 9 17 17 10 11 11 12 18 19 18 19 19 2 3 3 20 21 22 21 22 22 23 24 25 24 25 25 13 26 26 14 27 27 16 28 28 15 29 29 15 30 30 14 31 31 32 33 33 115.5449 118.86 121.6515 119.4706 109.1134 105.115 106.8538 114.0063 109.9083 111.4736 121.6295 119.1915 119.144 114.0351 107.1866 107.9146 108.7257 110.7669 107.9951 123.0086 110.2408 126.7457 109.8922 110.6357 110.6471 108.0928 108.3235 109.1797 109.792 110.8967 110.7926 108.4129 108.356 108.5161 119.889 119.9017 120.1997 120.3373 120.1464 119.485 124.3285 115.1658 120.4569 121.0414 118.9628 119.995 120.5818 119.216 120.1977 119.0023 120.4962 120.5006 121.5814 121.8105 116.605 -DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 7 7 7 4 4 6 6 7 7 5 5 5 7 7 7 5 5 6 6 1 1 1 9 9 9 17 17 17 1 1 1 8 8 8 17 17 17 3 3 11 11 3 3 10 10 3 3 18 18 19 19 5 5 26 26 5 5 27 27 6 6 28 28 10 10 29 29 11 11 30 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 4 4 4 7 7 5 5 5 5 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 15 15 15 15 15 15 15 8 9 17 2 3 10 11 10 11 12 18 19 12 18 19 1 2 1 2 20 21 22 20 21 22 20 21 22 23 24 25 23 24 25 23 24 25 13 26 13 26 14 27 14 27 16 28 16 28 16 28 15 29 15 29 15 30 15 30 32 33 32 33 14 31 14 31 13 31 13 81.297 -156.0461 -37.489 4.1688 -176.5916 149.0932 -28.7344 -32.4533 149.719 95.412 -144.1983 -28.1046 -83.0759 37.3139 153.4076 -176.8271 2.377 1.6171 -179.1788 178.9086 -61.8053 59.3296 61.7509 -178.963 -57.8281 -64.2287 55.0573 176.1923 179.0747 59.2913 -61.2784 -61.4807 178.736 58.1663 63.6721 -56.1113 -176.6809 -177.5346 3.5889 0.294 -178.5824 177.2024 -4.8421 -0.6798 177.2757 -132.3219 50.2182 108.1538 -69.3061 -10.3628 172.1774 0.2977 179.9729 179.1708 -1.154 0.4801 179.7195 -177.4889 1.7505 -177.2463 2.0828 0.0865 179.4156 -0.5013 179.8329 179.8268 0.161 0.1111 179.7769 -179.1208 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 202.1445999999999 AuxInfo=1/0/N:16,8,9,12,15,13,14,10,11,6,4,5,7,3,2,1/E:(2,3)(6,7)(8,9)/CRV:1.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,15.1/rA:33OO1NCC3CC3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;s1;s3;s3;s1s2s3;s4;s4;s5;s5;s6;s10;s11;s13s14;s12;s4;s6;s6;s8;s8;s8;s9;s9;s9;s10;s11;s12;s13;s14;s15;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.279152 0.000000 2.277752 2.351044 0.000000 1.487569 2.717877 3.655815 0.000000 3.638999 2.908422 1.443526 4.907497 0.000000 2.593128 3.655901 1.491856 4.071859 2.532719 0.000000 1.379504 1.215206 1.405105 2.437593 2.480853 2.495365 0.000000 2.432126 3.138544 4.237004 1.517429 5.405904 4.731086 3.074926 0.000000 2.333218 4.120737 4.581105 1.518570 5.940902 4.551611 3.611084 2.551874 0.000000 4.297309 2.810252 2.467955 5.300406 1.408478 3.790026 2.952279 5.555935 6.561938 0.000000 4.679253 4.234994 2.469518 6.047908 1.407393 2.916803 3.700904 6.673516 6.896094 2.439843 0.000000 3.181618 4.390851 2.496263 4.550710 3.303234 1.505509 3.283489 5.563307 4.696468 4.660599 3.272277 0.000000 5.675353 4.094162 3.740799 6.669328 2.421405 4.922429 4.327023 6.906519 7.932584 1.394499 2.801160 5.669959 0.000000 5.969365 5.170237 3.743158 7.274709 2.421626 4.293637 4.866069 7.827032 8.211500 2.800339 1.396833 4.610995 2.416688 0.000000 6.394033 5.122612 4.244819 7.549308 2.801932 5.132707 5.126010 7.935662 8.673852 2.427483 2.428166 5.658833 1.399190 1.397212 0.000000 4.402041 5.715135 3.704022 5.724326 4.322892 2.491919 4.596477 6.717056 5.649457 5.726502 3.931413 1.330479 6.591515 5.127760 6.349223 0.000000 2.102403 2.441067 3.921810 1.113222 4.972731 4.603622 2.574954 2.192490 2.202261 5.205723 6.131183 4.940790 6.500717 7.259597 7.427016 6.177009 0.000000 2.200269 3.810554 2.129353 3.540019 3.413670 1.122545 2.617517 4.062368 3.858716 4.496408 3.994420 2.148392 5.734354 5.354073 6.098413 2.999846 4.299852 0.000000 3.596843 4.421323 2.124975 5.054944 2.676047 1.114636 3.351826 5.520090 5.560692 3.908707 2.742420 2.183822 4.853734 3.983255 4.890613 2.702162 5.623823 1.790843 0.000000 3.401151 4.004897 5.308962 2.174284 6.457058 5.788127 4.090410 1.095711 2.832150 6.532446 7.737232 6.536882 7.855192 8.874947 8.934961 7.666477 2.617751 5.077434 6.594553 0.000000 2.754513 2.614306 4.043070 2.168762 4.992900 4.830108 2.874595 1.100897 3.500002 4.887197 6.347939 5.809587 6.173619 7.374824 7.309200 7.033781 2.481530 4.342614 5.528811 1.770650 0.000000 2.635109 3.735796 4.278241 2.178266 5.514043 4.506241 3.393200 1.096826 2.846679 5.786486 6.709835 5.467491 7.142360 7.902817 8.097679 6.505784 3.107043 3.666923 5.160558 1.770438 1.768658 0.000000 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6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S 1.13233 0.85933 0.94306 0.90205 0.97705 1.19665 1.26957 0.16295 0.39492 0.47417 1.13241 0.85926 0.96720 0.83967 1.29578 1.05667 1.07262 0.42350 0.23289 0.37283 1.15915 0.83108 0.81300 0.74347 0.95004 0.98694 1.15050 0.10459 0.14827 0.38363 1.17450 0.81407 0.75370 0.52129 0.72833 0.86264 0.93966 0.00447 0.03675 0.11055 1.17439 0.81406 0.76532 0.30403 0.80800 0.95350 0.81473 -0.08671 -0.16620 0.19390 1.17431 0.81418 0.73469 0.67626 0.96907 0.77510 0.89795 0.21962 0.07613 0.13608 1.17440 0.81427 0.79636 0.12746 0.83648 0.86752 0.81011 0.07154 0.08652 0.14936 1.17420 0.81432 0.72745 0.67622 0.93519 0.91511 0.88585 0.23163 0.19860 0.15080 1.17421 0.81428 0.72767 0.68385 0.90015 0.89581 0.93452 0.17098 0.16851 0.23120 1.17433 0.81405 0.75311 0.53686 0.94348 0.92421 0.76895 0.07842 0.12249 0.23388 1.17431 0.81405 0.75078 0.52840 0.91960 0.94071 0.78582 0.01522 0.18114 0.24792 1.17447 0.81408 0.76717 0.41733 0.75754 0.93069 0.89993 0.20643 -0.02392 0.06902 1.17439 0.81410 0.75564 0.51954 0.92041 0.94266 0.75802 -0.02047 0.12861 0.24125 1.17438 0.81410 0.75448 0.52241 0.92618 0.93387 0.76248 0.06958 0.04122 0.24371 1.17437 0.81415 0.75424 0.51671 0.93820 0.91665 0.77198 0.14442 -0.02008 0.24415 1.17438 0.81427 0.75216 0.57887 0.77757 0.93984 0.92716 0.27486 0.12111 0.24318 0.51021 0.25567 0.49898 0.24055 0.50788 0.25681 0.51155 0.26919 0.50926 0.23118 0.51073 0.26701 0.51211 0.27664 0.51134 0.25471 0.51095 0.26530 0.50826 0.20607 0.51689 0.22091 0.51476 0.23908 0.51890 0.25173 0.51939 0.25310 0.51992 0.24908 0.51872 0.25673 0.51980 0.25688 -1.4063 1.8201 0.9604 2.4926 -82.9265 -92.1424 -96.5863 2.1242 -0.5308 -1.4406 7.6253 -1.5907 -6.0346 2.1242 -0.5308 -1.4406 8.2203 14.7961 -22.5974 22.3296 -20.9362 -16.3547 -8.0425 9.1272 -1.4949 3.2810 -3703.9840 -1565.8293 -248.7391 23.1630 39.0458 -34.4070 3.9098 72.2116 23.4200 -914.5194 -757.9683 -311.1094 7.1884 25.7403 -2.5665 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 202.1445999999999 AuxInfo=1/0/N:16,8,9,12,15,13,14,10,11,6,4,5,7,3,2,1/E:(2,3)(6,7)(8,9)/CRV:1.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,15.1/rA:33OO1NCC3CC3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;s1;s3;s3;s1s2s3;s4;s4;s5;s5;s6;s10;s11;s13s14;s12;s4;s6;s6;s8;s8;s8;s9;s9;s9;s10;s11;s12;s13;s14;s15;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.346871 0.000000 2.302353 2.374954 0.000000 1.506770 2.763730 3.686158 0.000000 3.673238 2.916705 1.444539 4.940225 0.000000 2.620219 3.696488 1.494954 4.121352 2.531058 0.000000 1.409907 1.259219 1.396608 2.467865 2.480833 2.497952 0.000000 2.478432 3.264104 4.329179 1.535340 5.484234 4.800978 3.164720 0.000000 2.411379 4.169650 4.680603 1.530316 6.038903 4.715918 3.681702 2.571169 0.000000 4.364649 2.865371 2.501921 5.364141 1.421164 3.791230 2.998664 5.654455 6.674946 0.000000 4.722696 4.243846 2.471513 6.094117 1.421029 2.929115 3.706663 6.765134 7.014081 2.450727 0.000000 3.142601 4.449295 2.528192 4.528409 3.428830 1.518929 3.292430 5.556718 4.731738 4.801108 3.437210 0.000000 5.760545 4.162909 3.783986 6.754223 2.451076 4.929519 4.389550 7.022161 8.063780 1.410673 2.816247 5.843455 0.000000 6.038349 5.207761 3.768445 7.347523 2.457303 4.308845 4.902005 7.940790 8.348675 2.826266 1.411614 4.797921 2.435286 0.000000 6.485780 5.187445 4.291573 7.643089 2.848021 5.152437 5.189202 8.063668 8.822236 2.458854 2.452872 5.857949 1.413864 1.412477 0.000000 4.482049 5.741113 3.679725 5.843692 4.278789 2.542986 4.609322 6.861248 5.898229 5.699258 3.845779 1.355515 6.546535 5.031173 6.282171 0.000000 2.111504 2.400011 3.903237 1.105522 4.961245 4.630734 2.555838 2.176097 2.191504 5.225068 6.140219 4.953806 6.547602 7.299015 7.486212 6.280137 0.000000 2.262234 3.846353 2.104205 3.637953 3.349225 1.103555 2.615646 4.130639 4.133967 4.416413 3.957172 2.145050 5.654428 5.307351 6.038737 3.167263 4.371231 0.000000 3.644482 4.447365 2.113516 5.130927 2.601622 1.103330 3.349795 5.643004 5.765816 3.834243 2.648691 2.170923 4.763070 3.880542 4.795484 2.683028 5.648172 1.785353 0.000000 3.442527 4.042763 5.375917 2.175944 6.496432 5.873833 4.136644 1.105594 2.842716 6.576605 7.796496 6.536631 7.913106 8.949072 9.012003 7.838093 2.540945 5.196300 6.739889 0.000000 2.747229 2.749151 4.063951 2.183302 5.005539 4.796157 2.919645 1.102781 3.519850 4.934111 6.369929 5.755196 6.242923 7.425324 7.382976 7.076797 2.491728 4.260895 5.527975 1.787664 0.000000 2.728041 3.978692 4.503405 2.184959 5.733462 4.671901 3.590590 1.104789 2.823773 6.029574 6.936568 5.494430 7.401901 8.154613 8.368616 6.714833 3.096767 3.809272 5.419559 1.791898 1.799225 0.000000 3.391080 4.828537 5.671927 2.169806 6.987060 5.800634 4.557502 2.837610 1.105001 7.502108 8.020917 5.824489 8.882281 9.325689 9.720428 6.978236 2.554003 5.196940 6.845282 2.662157 3.840909 3.190665 0.000000 2.648530 4.358476 4.680336 2.182686 5.992898 4.652926 3.814290 3.523612 1.103460 6.759349 6.813746 4.333664 8.101098 8.150823 8.732085 5.413479 2.522066 4.266907 5.739470 3.849056 4.350446 3.829217 1.791348 0.000000 2.664409 4.764654 4.847073 2.182117 6.274997 4.579598 4.061683 2.827155 1.104448 7.013693 7.181879 4.634447 8.415354 8.557988 9.114937 5.699451 3.108167 3.810621 5.547323 3.200756 3.830421 2.630352 1.791507 1.792062 0.000000 4.078536 2.272802 2.738111 4.830427 2.180577 4.134574 2.733581 4.929433 6.256626 1.090736 3.440961 5.232412 2.174317 3.916886 3.444902 6.290934 4.639694 4.530509 4.350377 5.774839 4.096318 5.393079 6.980162 6.477085 6.651717 0.000000 4.736875 4.748264 2.694861 6.179942 2.185366 2.622517 3.989049 6.988764 6.884237 3.444925 1.093498 2.731713 3.909097 2.169769 3.437749 2.865108 6.321241 3.714079 2.319234 8.032370 6.756481 7.075439 7.938018 6.575466 6.966509 4.350251 0.000000 2.758691 4.176587 2.801592 3.942158 3.841519 2.220926 3.116897 5.180737 3.986551 5.105737 4.054380 1.098386 6.228285 5.410787 6.371773 2.133839 4.268001 2.612135 3.120226 6.060666 5.496235 5.256784 5.038400 3.422137 4.051199 5.396188 3.466858 0.000000 6.450037 4.611559 4.663452 7.285213 3.438085 5.886795 5.062268 7.404977 8.678751 2.165221 3.912097 6.860962 1.095888 3.431640 2.179263 7.618081 7.002658 6.522168 5.748203 8.212873 6.519826 7.844071 9.416733 8.788939 9.079804 2.490130 5.004897 7.190912 0.000000 6.884887 6.219507 4.638629 8.242084 3.444351 4.941008 5.837805 8.905657 9.142013 3.922086 2.168838 5.214123 3.433191 1.095908 2.180205 5.167714 8.216618 5.978702 4.409666 9.927571 8.444377 9.077087 10.147748 8.864817 9.310954 5.012665 2.484922 5.888345 4.344675 0.000000 7.574270 6.188413 5.386754 8.706759 3.943292 6.214321 6.263480 9.097644 9.902230 3.450698 3.446562 6.879051 2.184117 2.182914 1.095272 7.206871 8.511162 7.106236 5.793396 10.026015 8.374826 9.414433 10.787082 9.802050 10.208192 4.348671 4.342355 7.407220 2.517563 2.519625 0.000000 5.133792 6.449142 4.576419 6.371250 5.171180 3.541678 5.366593 7.520122 6.220341 6.581679 4.675854 2.143080 7.396330 5.782185 7.069776 1.095463 6.751979 4.093910 3.775279 8.429519 7.829086 7.412616 7.249057 5.576169 6.053159 7.172449 3.656427 2.486018 8.469969 5.808714 7.953631 0.000000 5.144119 6.286703 4.025554 6.576564 4.411595 2.809691 5.150046 7.436992 6.734550 5.804802 3.778184 2.147816 6.517183 4.816144 6.115388 1.098284 7.065884 3.444704 2.495703 8.464490 7.565516 7.198262 7.830690 6.356342 6.449104 6.488702 2.774925 3.121038 7.597419 4.829304 6.973772 1.866515 0.000000 0.8177631 0.3245413 0.2433749 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 191 191 191 191 191 MxSgAt= 33 MxSgA2= 33. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8515 NPrTT= 43165 LenC2= 7761 LenP2D= 25348. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 8.81D-04 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 191 191 191 191 191 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -709.454984117077 -709.434480977783 0.020503139294 -709.695360158909 -0.260879181126 -709.707627092609 -0.012266933700 -709.824183543953 -0.116556451344 -709.830249496460 -0.006065952507 -709.831107804856 -0.000858308396 -709.831195022648 -0.000087217792 -709.831199776857 -0.000004754209 -709.831199102738 0.000000674118 -709.831199203977 -0.000000101239 -709.831199375350 -0.000000171373 -709.831199521609 -0.000000146260 -709.831199543594 -0.000000021985 -709.831199545035 -0.000000001441 -709.831199545073 -0.000000000038 -709.831199545087 -0.000000000014 -709.831199545 17 7.069095143912e+02 -3.832846998750e+03 1.326788609893e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=182739262. IVT= 133852 IEndB= 133852 NGot= 939524096 MDV= 760492175 LenX= 760492175 LenY= 760454098 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.53298109e-01 7.16073583e-01 3.77868793e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.005263752 0.013272779 0.002351316 0.007891841 -0.059054597 -0.025298679 -0.001192243 0.004008881 -0.001462047 0.000655441 0.005646803 -0.003786058 -0.017289164 0.000841561 0.003657531 -0.004505676 -0.008445524 0.014162153 0.008032399 0.047453436 0.024528845 0.002308250 -0.011464484 0.004134815 -0.007728252 0.002658390 -0.004261254 -0.006679210 -0.009949060 0.002120431 -0.002725119 0.006308210 0.001472236 -0.002122704 -0.017040474 0.000609576 0.003559797 -0.008341412 -0.000687084 0.007290503 0.006930570 -0.001157926 0.010537262 -0.002883512 -0.001510982 0.002924678 0.024119671 -0.004907660 -0.003338191 0.000758652 0.004623552 0.010300099 -0.002176691 -0.006324772 -0.002639460 -0.000966420 -0.005699638 -0.005803531 -0.002310689 -0.002073488 0.001238154 -0.001443284 -0.001297641 -0.001244391 0.005795817 0.002730226 -0.005140536 -0.003301674 -0.001460095 0.001744421 0.000711951 -0.003827807 0.000795226 -0.000132438 0.005099512 0.001614863 0.002848679 0.000248626 -0.001999128 0.002815271 0.000045354 -0.001747382 0.000861484 -0.003728612 0.000889328 -0.003757644 0.000355707 0.002732977 0.003215170 -0.000711196 0.005594203 -0.001193881 -0.000731101 -0.002777831 0.004338196 -0.010296300 0.004087125 -0.000123738 0.013082460 0.059054597 0.010283231 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -709.841212528878 -709.841319141149 -0.000106612272 -709.841315501941 0.000003639208 -709.841320193358 -0.000004691417 -709.841349921855 -0.000029728496 -709.841349776735 0.000000145120 -709.841350199780 -0.000000423046 -709.841350283286 -0.000000083505 -709.841350313930 -0.000000030645 -709.841350314523 -0.000000000593 -709.841350314587 -0.000000000063 -709.841350314606 -0.000000000020 -709.841350315 12 7.062346992129e+02 -3.808245447520e+03 1.314892200954e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=182739262. IVT= 133852 IEndB= 133852 NGot= 939524096 MDV= 760492175 LenX= 760492175 LenY= 760454098 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.795686 -18.743159 -14.047803 -10.041971 -9.961874 -9.950297 -9.943503 -9.914599 -9.904688 -9.903162 -9.903042 -9.902399 -9.900490 -9.898134 -9.893142 -9.889209 -1.003179 -0.921047 -0.873317 -0.769514 -0.722137 -0.718220 -0.674339 -0.671875 -0.633815 -0.628142 -0.586220 -0.547301 -0.532089 -0.517537 -0.496302 -0.477506 -0.464503 -0.435191 -0.424308 -0.413417 -0.405212 -0.396466 -0.392000 -0.387386 -0.380511 -0.368099 -0.364105 -0.351911 -0.348360 -0.346217 -0.331432 -0.322779 -0.316529 -0.316005 -0.313944 -0.301166 -0.289308 -0.258022 -0.245260 -0.236769 -0.226975 -0.219054 -0.192298 -0.042073 -0.037736 -0.031243 0.002392 0.054894 0.081523 0.083619 0.101703 0.104826 0.107774 0.115127 0.117111 0.119055 0.130375 0.137538 0.139841 0.144487 0.147070 0.152338 0.159385 0.167834 0.173160 0.175419 0.178817 0.189018 0.190203 0.207345 0.212199 0.214647 0.224678 0.227458 0.247476 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15.957328 15.957539 15.956713 15.955844 15.954337 15.956808 15.955884 15.956130 15.954497 15.956192 15.956245 2.392698 2.749646 1.994050 1.524406 1.547938 1.545697 1.647826 1.643607 1.631483 1.364978 1.665540 1.477630 1.598447 1.371626 1.404502 1.452207 1.294059 1.284012 1.276657 1.263207 1.204610 1.741394 1.236902 1.518870 1.326944 1.298254 1.384652 1.331123 1.209133 1.223442 1.182708 1.571326 1.264185 1.140740 1.372225 1.364168 1.732139 1.501076 2.224781 1.210030 1.843326 1.726465 1.662384 1.631163 1.378662 1.418238 2.203928 2.396358 1.275757 1.563561 1.310693 1.421078 1.209991 1.126231 1.112090 1.437800 1.376993 1.318415 1.595824 1.192223 1.207961 1.227437 1.349271 1.336603 1.577667 1.190047 1.211374 1.081033 1.057946 1.490908 1.589130 1.165012 1.171579 1.063766 1.506122 1.485814 1.462481 1.522973 1.467507 1.609344 1.431330 1.473153 1.583384 1.312750 1.994389 1.404063 1.768345 1.412716 1.526029 1.734937 1.793549 1.612692 1.733846 1.792806 1.577331 1.611722 2.032837 1.781265 1.980405 1.971747 2.041812 2.113434 1.972820 2.129337 1.755925 1.822898 1.739796 2.043837 1.896305 2.277906 2.650934 2.000268 1.794278 2.830391 2.065709 2.344912 2.301189 2.963504 2.174290 1.843549 2.169778 2.972052 2.504883 2.566852 2.401824 2.640357 2.751580 2.847847 2.994569 2.969928 2.865905 2.827270 2.796013 2.970021 2.974938 2.997477 2.805446 2.946329 2.986394 2.948383 2.819599 2.586050 2.922071 2.710316 2.698597 2.706533 2.633367 2.605711 2.583017 2.694796 2.631691 2.739393 2.791094 2.872941 2.778337 2.832306 2.822100 3.529223 2.938893 3.837476 5.105872 5.350791 57.407591 57.397673 57.394733 57.414066 57.406813 57.406187 57.398868 57.372864 57.397500 57.391984 57.395935 57.395652 57.381588 80.071272 105.847785 105.841136 7.062346992129D+02 PT2396.800S Mon Feb 5 05:13:24 2018 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 O O N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.312078 -0.252834 -0.270671 0.054036 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0.22468 0.22746 0.24748 0.25795 0.26488 0.26926 0.27171 0.28060 0.28311 0.28795 0.29984 0.30368 0.30850 0.31926 0.32630 0.32884 0.33939 0.34486 0.35754 0.36342 0.36734 0.37373 0.37618 0.38300 0.38897 0.39369 0.40525 0.40980 0.42395 0.43132 0.43443 0.44872 0.45279 0.45661 0.47884 0.48199 0.48957 0.49719 0.51029 0.52776 0.54850 0.57739 0.59987 0.60528 0.62168 0.62876 0.64115 0.66369 0.69597 0.71332 0.71873 0.74836 0.78753 0.79238 0.83012 0.84843 0.88322 0.88614 0.90702 0.92069 0.92425 0.94618 0.96079 0.96985 0.97922 0.99235 1.01725 1.02507 1.04780 1.06064 1.07297 1.09327 1.10389 1.10796 1.11854 1.13049 1.14063 1.17856 1.20249 1.22290 1.25477 1.27374 1.30024 1.32459 1.35677 1.41611 1.49890 1.55832 1.70240 1.77410 22.29689 22.39170 22.40332 22.48511 22.55319 22.56302 22.59411 22.62388 22.62999 22.63882 22.68286 22.68866 22.77963 31.52987 41.53377 41.56842 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.79569 -18.74316 -14.04780 -10.04197 -9.96187 -9.95030 -9.94350 -9.91460 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2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S 1.13238 0.85931 0.94467 0.91646 0.96526 1.18528 1.26713 0.18102 0.39918 0.47590 1.13251 0.85919 0.97088 0.86057 1.29049 1.03266 1.06381 0.43627 0.25566 0.37977 1.15915 0.83109 0.81417 0.73854 0.95115 0.99068 1.14540 0.09508 0.14813 0.37620 1.17452 0.81408 0.75163 0.52880 0.73114 0.85131 0.93628 -0.00076 0.04868 0.11159 1.17441 0.81410 0.76407 0.32222 0.80198 0.94688 0.81434 -0.09642 -0.16086 0.19425 1.17430 0.81417 0.73585 0.68674 0.97606 0.78132 0.88945 0.20773 0.07215 0.14130 1.17449 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0.25866 0.51633 0.25946 0.51591 0.25600 0.51212 0.26642 0.51219 0.27354 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 O O N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.326577 -0.281803 -0.249601 0.052738 0.425026 -0.479081 0.268044 -0.683984 -0.685040 -0.340547 -0.372282 -0.013101 -0.222265 -0.227780 -0.253168 -0.580801 0.236733 0.258154 0.233884 0.212474 0.253805 0.215551 0.209973 0.229378 0.220848 0.282264 0.259581 0.244182 0.225365 0.224217 0.228085 0.221460 0.214266 0.00000 -4.91428440e-01 7.27064370e-01 4.53160600e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.2491 1.8480 1.1518 2.5104 -80.7554 -92.3770 -98.0905 2.3579 0.4005 -2.7520 9.6522 -1.9693 -7.6829 2.3579 0.4005 -2.7520 6.4754 9.5570 -20.7411 24.1833 -20.4855 -17.7432 -8.3652 6.3896 -4.9716 4.6874 -3794.3093 -1595.9752 -257.7065 11.4732 39.2001 -40.0505 -24.4565 65.3085 20.6667 -922.2953 -782.6383 -326.0034 4.7314 35.4401 -8.7482 0 -709.8413503 7.692E-9 3.799E-5 7.1761883,-1.4641633,-5.712025,1.753052,0.2977713,-2.0460137 C01 [X(C13H17N1O2)] -0.4914284 0.7270644 0.4531606 @ 0.000003564 -0.000102574 0.000040030 -0.000057160 0.000073839 0.000070214 -0.000179533 -0.000037305 -0.000025430 -0.000022457 0.000035111 -0.000013360 0.000159460 -0.000046565 -0.000014765 0.000083866 -0.000008906 -0.000009963 0.000097957 0.000065670 -0.000092501 -0.000025776 0.000040295 0.000002059 0.000035573 -0.000027433 0.000033227 -0.000015512 0.000041714 0.000020337 -0.000011603 0.000016884 -0.000005184 -0.000035518 -0.000017213 -0.000019565 0.000017764 0.000002134 0.000003034 -0.000006181 -0.000008942 0.000005743 -0.000040897 0.000003647 -0.000005195 0.000029612 0.000029975 0.000030889 -0.000010654 -0.000015001 0.000002732 -0.000006936 0.000009672 0.000008886 0.000014354 0.000008109 0.000010499 0.000020437 -0.000009143 0.000015069 0.000003614 0.000006996 -0.000003374 0.000002864 -0.000015028 -0.000012767 -0.000009410 0.000017097 -0.000006759 -0.000004287 0.000002074 0.000013784 -0.000008951 -0.000003597 -0.000017456 0.000012243 -0.000001989 -0.000003005 -0.000009483 -0.000018381 0.000010921 0.000004781 0.000009127 -0.000008138 0.000004989 0.000012800 -0.000001360 -0.000002522 -0.000014446 -0.000004000 -0.000009154 -0.000000641 -0.000000161 -0.000000483 -0.000028639 0.000010297 -0.000034558 -0.000019342 -0.000034737 202.1445999999999 AuxInfo=1/0/N:16,8,9,12,15,13,14,10,11,6,4,5,7,3,2,1/E:(2,3)(6,7)(8,9)/CRV:1.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,15.1/rA:33OO1NCC3CC3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;s1;s3;s3;s1s2s3;s4;s4;s5;s5;s6;s10;s11;s13s14;s12;s4;s6;s6;s8;s8;s8;s9;s9;s9;s10;s11;s12;s13;s14;s15;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000239254 EM64L-G09RevD.01 5-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C13H17NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 202.1445999999999 0 1 AuxInfo=1/0/N:16,8,9,12,15,13,14,10,11,6,4,5,7,3,2,1/E:(2,3)(6,7)(8,9)/CRV:1.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,15.1/rA:33OO1NCC3CC3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;s1;s3;s3;s1s2s3;s4;s4;s5;s5;s6;s10;s11;s13s14;s12;s4;s6;s6;s8;s8;s8;s9;s9;s9;s10;s11;s12;s13;s14;s15;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30623.inp" -scrdir="/scratch/" chk=000239254-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000239254 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000170 0.000053 0.041908 0.017955 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.674867e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1077.2771722064 194 452 194 59 59 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 202.1445999999999 AuxInfo=1/0/N:16,8,9,12,15,13,14,10,11,6,4,5,7,3,2,1/E:(2,3)(6,7)(8,9)/CRV:1.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,15.1/rA:33OO1NCC3CC3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;s1;s3;s3;s1s2s3;s4;s4;s5;s5;s6;s10;s11;s13s14;s12;s4;s6;s6;s8;s8;s8;s9;s9;s9;s10;s11;s12;s13;s14;s15;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.346871 0.000000 2.302353 2.374954 0.000000 1.506769 2.763731 3.686158 0.000000 3.673238 2.916705 1.444538 4.940225 0.000000 2.620219 3.696488 1.494954 4.121352 2.531058 0.000000 1.409908 1.259219 1.396609 2.467865 2.480833 2.497952 0.000000 2.478432 3.264104 4.329179 1.535340 5.484233 4.800977 3.164720 0.000000 2.411379 4.169651 4.680603 1.530315 6.038903 4.715918 3.681703 2.571169 0.000000 4.364648 2.865370 2.501921 5.364141 1.421165 3.791231 2.998664 5.654455 6.674947 0.000000 4.722696 4.243846 2.471513 6.094117 1.421029 2.929115 3.706663 6.765134 7.014082 2.450727 0.000000 3.142601 4.449295 2.528192 4.528409 3.428830 1.518929 3.292431 5.556717 4.731738 4.801109 3.437210 0.000000 5.760545 4.162909 3.783986 6.754223 2.451076 4.929519 4.389550 7.022160 8.063780 1.410673 2.816248 5.843455 0.000000 6.038349 5.207761 3.768445 7.347524 2.457303 4.308845 4.902005 7.940790 8.348675 2.826266 1.411614 4.797921 2.435287 0.000000 6.485781 5.187445 4.291573 7.643090 2.848022 5.152438 5.189202 8.063668 8.822237 2.458855 2.452873 5.857949 1.413864 1.412478 0.000000 4.482049 5.741113 3.679725 5.843692 4.278789 2.542986 4.609322 6.861248 5.898229 5.699258 3.845779 1.355515 6.546535 5.031173 6.282171 0.000000 2.111504 2.400012 3.903237 1.105522 4.961245 4.630734 2.555839 2.176096 2.191504 5.225068 6.140219 4.953806 6.547601 7.299015 7.486213 6.280138 0.000000 2.262234 3.846354 2.104206 3.637953 3.349225 1.103555 2.615647 4.130640 4.133967 4.416413 3.957172 2.145050 5.654428 5.307351 6.038738 3.167262 4.371232 0.000000 3.644482 4.447365 2.113516 5.130926 2.601622 1.103331 3.349795 5.643003 5.765817 3.834244 2.648691 2.170924 4.763070 3.880542 4.795484 2.683028 5.648172 1.785353 0.000000 3.442527 4.042763 5.375917 2.175944 6.496432 5.873833 4.136645 1.105594 2.842716 6.576605 7.796496 6.536631 7.913106 8.949072 9.012003 7.838092 2.540944 5.196299 6.739888 0.000000 2.747229 2.749151 4.063952 2.183303 5.005539 4.796157 2.919645 1.102780 3.519850 4.934111 6.369930 5.755196 6.242923 7.425325 7.382976 7.076797 2.491727 4.260896 5.527974 1.787665 0.000000 2.728040 3.978692 4.503405 2.184959 5.733461 4.671901 3.590590 1.104789 2.823773 6.029573 6.936568 5.494429 7.401901 8.154613 8.368616 6.714832 3.096766 3.809272 5.419558 1.791898 1.799225 0.000000 3.391080 4.828538 5.671927 2.169806 6.987059 5.800634 4.557503 2.837610 1.105000 7.502108 8.020917 5.824489 8.882281 9.325690 9.720429 6.978236 2.554003 5.196940 6.845282 2.662157 3.840909 3.190665 0.000000 2.648529 4.358476 4.680336 2.182685 5.992897 4.652926 3.814290 3.523611 1.103460 6.759349 6.813746 4.333664 8.101098 8.150823 8.732085 5.413479 2.522066 4.266907 5.739470 3.849055 4.350445 3.829216 1.791347 0.000000 2.664409 4.764654 4.847073 2.182116 6.274997 4.579598 4.061683 2.827155 1.104448 7.013694 7.181879 4.634447 8.415355 8.557988 9.114937 5.699451 3.108167 3.810622 5.547323 3.200755 3.830420 2.630351 1.791507 1.792062 0.000000 4.078536 2.272802 2.738112 4.830428 2.180578 4.134575 2.733581 4.929433 6.256627 1.090736 3.440962 5.232412 2.174317 3.916886 3.444903 6.290934 4.639694 4.530510 4.350377 5.774839 4.096318 5.393079 6.980163 6.477085 6.651718 0.000000 4.736875 4.748264 2.694861 6.179943 2.185366 2.622517 3.989049 6.988764 6.884237 3.444926 1.093498 2.731714 3.909097 2.169769 3.437749 2.865107 6.321241 3.714080 2.319235 8.032370 6.756482 7.075438 7.938018 6.575466 6.966509 4.350252 0.000000 2.758691 4.176587 2.801592 3.942158 3.841518 2.220926 3.116896 5.180737 3.986551 5.105737 4.054380 1.098386 6.228285 5.410787 6.371773 2.133840 4.268001 2.612134 3.120227 6.060665 5.496235 5.256783 5.038400 3.422137 4.051200 5.396188 3.466858 0.000000 6.450037 4.611559 4.663452 7.285214 3.438085 5.886795 5.062268 7.404977 8.678752 2.165222 3.912097 6.860962 1.095888 3.431640 2.179263 7.618081 7.002659 6.522169 5.748203 8.212874 6.519826 7.844071 9.416734 8.788939 9.079804 2.490130 5.004898 7.190912 0.000000 6.884886 6.219507 4.638629 8.242084 3.444351 4.941008 5.837805 8.905657 9.142013 3.922086 2.168838 5.214122 3.433191 1.095908 2.180206 5.167713 8.216618 5.978702 4.409665 9.927571 8.444377 9.077086 10.147748 8.864817 9.310954 5.012666 2.484921 5.888345 4.344675 0.000000 7.574270 6.188413 5.386754 8.706759 3.943292 6.214322 6.263480 9.097644 9.902231 3.450698 3.446562 6.879051 2.184118 2.182914 1.095272 7.206871 8.511162 7.106236 5.793396 10.026015 8.374826 9.414433 10.787082 9.802050 10.208192 4.348671 4.342355 7.407220 2.517563 2.519626 0.000000 5.133791 6.449142 4.576418 6.371249 5.171180 3.541678 5.366593 7.520122 6.220341 6.581679 4.675854 2.143080 7.396330 5.782185 7.069776 1.095463 6.751979 4.093909 3.775279 8.429518 7.829085 7.412615 7.249057 5.576169 6.053159 7.172449 3.656426 2.486018 8.469969 5.808713 7.953631 0.000000 5.144119 6.286703 4.025554 6.576563 4.411595 2.809691 5.150046 7.436992 6.734550 5.804802 3.778184 2.147816 6.517183 4.816144 6.115388 1.098284 7.065883 3.444703 2.495703 8.464489 7.565516 7.198261 7.830689 6.356342 6.449104 6.488702 2.774925 3.121038 7.597419 4.829304 6.973772 1.866515 0.000000 C13H17NO2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 202.1445999999999 AuxInfo=1/0/N:16,8,9,12,15,13,14,10,11,6,4,5,7,3,2,1/E:(2,3)(6,7)(8,9)/CRV:1.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,15.1/rA:33OO1NCC3CC3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;s1;s3;s3;s1s2s3;s4;s4;s5;s5;s6;s10;s11;s13s14;s12;s4;s6;s6;s8;s8;s8;s9;s9;s9;s10;s11;s12;s13;s14;s15;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8177630 0.3245413 0.2433749 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8515 NPrTT= 43165 LenC2= 7761 LenP2D= 25348. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 8.81D-04 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 191 191 191 191 191 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -709.476284296696 -709.395415776252 0.080868520444 -709.680491990966 -0.285076214714 -709.733990202106 -0.053498211141 -709.832518340049 -0.098528137943 -709.840301985257 -0.007783645208 -709.841252100181 -0.000950114924 -709.841362497224 -0.000110397043 -709.841370810970 -0.000008313746 -709.841331654729 0.000039156241 -709.841331701317 -0.000000046588 -709.841331922870 -0.000000221553 -709.841332024417 -0.000000101547 -709.841332045100 -0.000000020684 -709.841332046765 -0.000000001665 -709.841332046869 -0.000000000104 -709.841332046883 -0.000000000014 -709.841332047 17 7.062348338087e+02 -3.808245775030e+03 1.314892436968e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=182739586. IVT= 134176 IEndB= 134176 NGot= 939524096 MDV= 760491851 LenX= 760491851 LenY= 760453774 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523568 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=182615130. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 7.97D-15 1.00D-09 XBig12= 3.28D+02 1.02D+01. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 7.97D-15 1.00D-09 XBig12= 1.02D+02 2.42D+00. 99 vectors produced by pass 2 Test12= 7.97D-15 1.00D-09 XBig12= 4.10D-01 6.58D-02. 99 vectors produced by pass 3 Test12= 7.97D-15 1.00D-09 XBig12= 1.00D-04 7.39D-04. 58 vectors produced by pass 4 Test12= 7.97D-15 1.00D-09 XBig12= 1.32D-08 1.15D-05. 5 vectors produced by pass 5 Test12= 7.97D-15 1.00D-09 XBig12= 1.15D-12 8.07D-08. 2 vectors produced by pass 6 Test12= 7.97D-15 1.00D-09 XBig12= 4.32D-16 2.77D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 461 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 155.89 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 207.790 2.258 169.931 -0.270 -1.149 89.952 332.776 16.992 325.198 -2.376 9.537 145.777 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1974.200S Mon Feb 5 05:21:53 2018 -18.79566 -18.74316 -14.04779 -10.04196 -9.96187 -9.95029 -9.94350 -9.91460 -9.90469 -9.90316 -9.90304 -9.90240 -9.90049 -9.89813 -9.89314 -9.88920 -1.00317 -0.92104 -0.87331 -0.76952 -0.72213 -0.71822 -0.67434 -0.67187 -0.63381 -0.62814 -0.58622 -0.54730 -0.53209 -0.51754 -0.49630 -0.47750 -0.46450 -0.43519 -0.42430 -0.41341 -0.40521 -0.39646 -0.39200 -0.38738 -0.38051 -0.36810 -0.36410 -0.35191 -0.34836 -0.34622 -0.33143 -0.32278 -0.31653 -0.31601 -0.31394 -0.30117 -0.28930 -0.25802 -0.24525 -0.23677 -0.22697 -0.21905 -0.19229 -0.04207 -0.03773 -0.03124 0.00240 0.05490 0.08154 0.08362 0.10170 0.10483 0.10778 0.11513 0.11711 0.11905 0.13037 0.13754 0.13985 0.14449 0.14708 0.15235 0.15939 0.16784 0.17317 0.17543 0.17882 0.18902 0.19022 0.20735 0.21220 0.21467 0.22468 0.22747 0.24749 0.25796 0.26489 0.26927 0.27173 0.28061 0.28312 0.28795 0.29984 0.30368 0.30851 0.31926 0.32630 0.32884 0.33940 0.34486 0.35755 0.36341 0.36734 0.37375 0.37618 0.38299 0.38897 0.39368 0.40525 0.40976 0.42397 0.43131 0.43443 0.44871 0.45278 0.45662 0.47885 0.48200 0.48958 0.49719 0.51030 0.52777 0.54851 0.57739 0.59989 0.60529 0.62169 0.62876 0.64117 0.66373 0.69598 0.71333 0.71873 0.74837 0.78755 0.79239 0.83012 0.84843 0.88322 0.88615 0.90702 0.92069 0.92427 0.94617 0.96077 0.96984 0.97922 0.99234 1.01725 1.02509 1.04781 1.06064 1.07299 1.09327 1.10389 1.10796 1.11854 1.13050 1.14062 1.17856 1.20249 1.22291 1.25477 1.27375 1.30024 1.32459 1.35678 1.41613 1.49890 1.55835 1.70242 1.77411 22.29689 22.39170 22.40333 22.48511 22.55319 22.56302 22.59411 22.62388 22.62999 22.63882 22.68286 22.68866 22.77963 31.52988 41.53379 41.56843 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 O O N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.326562 -0.281827 -0.249684 0.052598 0.425200 -0.479018 0.268062 -0.683882 -0.684960 -0.340625 -0.372310 -0.013068 -0.222271 -0.227800 -0.253168 -0.580804 0.236781 0.258146 0.233869 0.212450 0.253809 0.215526 0.209941 0.229367 0.220823 0.282275 0.259600 0.244130 0.225371 0.224221 0.228090 0.221451 0.214270 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O O N C C C C C C C C C C C C C -0.326562 -0.281827 -0.249684 0.289379 0.425200 0.012997 0.268062 -0.002096 -0.024829 -0.058351 -0.112711 0.231062 0.003100 -0.003579 -0.025078 -0.145084 0.00000 -4.77021468e-01 7.38149352e-01 4.50863868e-01 2.07790461e+02 2.25777973e+00 1.69931363e+02 -2.69784053e-01 -1.14864212e+00 8.99523559e+01 -10.9840 -7.2309 -0.0003 0.0004 0.0006 5.7983 27.4663 36.7839 51.7780 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 26.5511 36.7727 51.7221 68.0003 86.3090 96.8147 101.1496 129.1071 189.5701 194.0476 238.3702 244.5225 278.7923 296.2559 340.0439 363.8883 394.5216 404.5110 411.8919 416.9708 461.1755 517.0134 562.2831 611.2007 615.1366 682.3381 694.6471 702.6034 761.0643 766.1040 789.1357 834.9581 875.1651 905.5573 910.3814 923.7442 932.8421 941.8488 949.8061 967.3620 976.2375 985.3929 989.9494 1008.6808 1033.0420 1078.6451 1097.0486 1112.3851 1136.1043 1155.1861 1173.5454 1179.2362 1196.7982 1209.2971 1225.4140 1276.4487 1316.3998 1326.9261 1338.5292 1340.1467 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